[Ifeffit] Linear Combination Fitting using ATHENA

Scott Calvin scalvin at sarahlawrence.edu
Fri Aug 9 06:00:59 CDT 2013

Hi Teck Kwang,

Molar percent by absorbing atom. In other words, if the best fit is 60% Fe(II), that corresponds to 60% of the iron atoms being Fe(II).

But note that XANES depends on more than just valence state. Does the FeO and Fe2O3 combination fit the XANES well? Do those compounds correspond well to the actual compounds expected in the material? Did you try other iron standards?

--Scott Calvin
Sarah Lawrence College

On Aug 8, 2013, at 11:37 PM, Teck Kwang Choo <teck.kwang.choo at monash.edu<mailto:teck.kwang.choo at monash.edu>> wrote:


I have been using ATHENA to perform Linear Combination Fitting (LCF) on my XANES spectrum to quantify the amounts of Fe (II) and Fe (III) in my samples using only FeO and Fe2O3 as standards. The results showed a majority of Fe (II), which is contrary to what was expected.

This made me wonder if the LCF results from XANES is a molar percentage (mol %) or weight percentage (wt%).

Could anyone enlighten me on this matter?


Teck Kwang Choo
PhD Student
Department of Chemical Engineering
Room 225, Building 36
Monash University
Mobile No.: 04-11489904
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